4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid

C29H28N2O4 — CID 22106642

IUPAC4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccccn2)cc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C29H28N2O4/c1-29(17-16-28(32)33,22-8-12-26(13-9-22)34-20-24-6-2-4-18-30-24)23-10-14-27(15-11-23)35-21-25-7-3-5-19-31-25/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,33)
InChIKeyXSKZCHVHFQOXKA-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.81
Rot. Bonds11

About 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid

4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid (PubChem CID 22106642) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
PubChem CID22106642
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccccn2)cc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C29H28N2O4/c1-29(17-16-28(32)33,22-8-12-26(13-9-22)34-20-24-6-2-4-18-30-24)23-10-14-27(15-11-23)35-21-25-7-3-5-19-31-25/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,33)
InChIKeyXSKZCHVHFQOXKA-UHFFFAOYSA-N
XLogP5.81
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid (CID 22106642) is 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid is CC(CCC(=O)O)(c1ccc(OCc2ccccn2)cc1)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is XSKZCHVHFQOXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-29(17-16-28(32)33,22-8-12-26(13-9-22)34-20-24-6-2-4-18-30-24)23-10-14-27(15-11-23)35-21-25-7-3-5-19-31-25/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,33).
What are the key properties of 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid?
4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 22106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).